Comparative Analysis Molecular Simulation IL6R Alpha with TCZ and HIL6: Mechanism in Inflammatory Responses
Penulis:Â Merizka, Engla;Â Wanandi, Septelia Inawati;Â Bela, Budiman;Â Widyaningtyas, Silvia Tri;Â Fadilah, Fadilah
Informasi
JurnalPharmacognosy Journal
PenerbitEManuscript Technologies, Pharmacognosy Journal 16 (4), 2024
Volume & EdisiVol. 16,Edisi 4
Halaman738 - 743
Tahun Publikasi2024
ISSN09753575
Jenis SumberScopus
Sitasi
Scopus: 1
Google Scholar: 1
PubMed: 1
Abstrak
Introduction: In cases of inflammation, there is typically a connection between IL6R and HIL6. If there is an excessive level of activity in this connection, it can lead to a cytokine storm. Tocilizumab (TCZ), also known as AntiIL-6R, is a biologic drug that is a recombinant humanized monoclonal antibody. It is specifically used to treat inflammatory and autoimmune diseases that are associated with cytokine storms. Method: This study utilizes in silico analysis to assess the ability of TCZ, a biosimilar, to block IL6R and compares it to the blocking effect of HIL6. Validation of the 3D structure of the IL6R was performed using a Ramachandran plot. Results: The IL6R alpha subunit had a validation score of 97.86%, while the IL6R beta subunit had a validation value of 95.54%. The molecular docking analysis reveals that the TCZ light chain forms a complex with IL6R, yielding a docking score of -16.4 kcal mol-1. Similarly, the TCZ heavy chain also interacts with IL6R, resulting in a docking value of -15.5 kcal mol-1. Notably, both scores are higher than the docking score of the control, which involves IL6R with HIL6, measuring -12.5 kcal mol-1. The root mean square fluctuation (RMSF) value of the IL6R protein in the presence of TCZ (Tocilizumab) is consistently below 2, with an average range of 0.04-0.09. Conclusion: The affinity between IL6R and TCZ is greater than the affinity between IL6R and HIL6. © 2024 Phcogj.Com.
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